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<div class="moz-cite-prefix">Hi,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">in order to determine contribution of
individual atoms or groups of atoms to MAE, you can try switching
off the spin-orbit interaction for some atoms (using the last line
in the case.inso file).</div>
<div class="moz-cite-prefix">In particular, one can switch off all
but one atom and thus obtain the single-ion contribution to MAE of
such individual atom. However, this can be a bit confusing,
because summing up all the single-ion contributions one by one
will not give the same MAE as in the standard case when one has
s-o on all atoms. This is due to neglecting of the contribution of
pseudodipolar (or higher ranks) interactions to MAE. But it can be
overcome by combining the results of such a single-ion-calculation
(spinorbit on n-th atom only, others off) and an inverse scenario
(s-o switched off for n-th atom, the other atoms with s-o). The
individual atom then contributes to MAE by half of the sum of
energies of these two calculations... (Works for pseudodipolar;
for pseudoquadrupolar etc I guess this might get a bit more
complicated.)<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">To separate contributions of states
with different orbital number, you might try specifying some
energy window (emin/emax) in the case.inso file to calculate s-o
eigenvalues for some band(s) only, but I never tried that and
don't know whether it works that way.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best wishes,<br>
</div>
<div class="moz-cite-prefix">Vojtech</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 02-May-19 11:49, ctiusan wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CF84E1CF-DBA2-4E57-B1E3-349A79600949@phys.utcluj.ro">
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Dear wien2k users,
<div><br>
<div>I am dealing with magnetic anisotropy calculations in
multilatered supercells.</div>
<div>From total energy an/or force theorem, I could calculate
total MAE values. It works quite well.</div>
<div><br>
</div>
<div>However, for deeper analysis of surface perpendicular
anisotropy issues, I would like to get layer and/or orbital
contributions to the total MAE.</div>
<div>For layer contribution one possibility would be to use the
Bruno’s formula, but this only works when splin flip is
neglected...that is not allways the case...as clearly seen by
looking at density matrix components generated by lapwdm when
SO is present...</div>
<div><br>
</div>
<div>Is there any way in wien2k to get acces to layer and
orbital decomposition of the total energy, so that to be able
to directly calculate corresponding resolved MAE?</div>
<div>Could someone help me with some advice related to this?</div>
<div><br>
</div>
<div>With thanks in advance,</div>
<div>C. Tiusan</div>
<div><br>
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</span></div>
<div><span style="background-color: rgba(255, 255, 255, 0);">------------
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Department of Physics and Chemistry
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